GENERAL INFO

Title: /Anthracen/Anthracen-H2/Charge_2 q2_p21_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323143
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C14H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.511246989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 1.8204 -0.0001 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
16.1686 -42.8364 -76.2959 6.9803 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.511246989 Eh
Zero-point correction 0.168822 Eh
Thermal correction to Energy 0.178563 Eh
Thermal correction to Enthalpy 0.179507 Eh
Thermal correction to Gibbs Free Energy 0.133772 Eh
Sum of electronic and zero-point Energies -537.342425 Eh
Sum of electronic and thermal Energies -537.332684 Eh
Sum of electronic and thermal Enthalpies -537.331740 Eh
Sum of electronic and thermal Free Energies -537.377475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 1.8204 -0.0001 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
16.1685 -42.8364 -76.2959 6.9803 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -537.652330836 Eh

Energy Value Units
HF -537.6523308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0075 1.8620 -0.0001 2.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
16.5571 -43.4375 -77.1465 7.1452 0.0002 -0.0001

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